0 B12R1.252 C1=CC=C(C=C1)CNCC(=O)O PI-28809 [0,0,0,0,0,0|1,0,0]=1 1 B12R1.252 C1=CC=C(C=C1)OCCC(=O)O PI-32597 [0,0,0,0,0,0|1,0,0]=1 2 B12R1.252 CC(=O)CSCC1=CC=CC=C1 PI-12794 [0,0,0,0,0,0|2,0,0]=2 3 B12R1.252 CC(=O)NCCC1=CC=CC=C1 PI-26960 [0,0,0,0,0,0|2,0,0]=2 4 B12R1.252 C[C@@H](O)COCC1=CC=CC=C1 PI-42639 [0,0,0,0,0,0|2,0,1]=3 5 B12R1.252 ClC(=O)COCc1ccccc1 PI-35826 [0,0,0,0,0,0|2,0,0]=2 6 B12R1.252 OC(=O)CCCc1ccccc1 PI-29265 [0,0,0,0,0,0|0,0,0]=0 7 B12R1.252 OC(=O)CNCc1ccccc1 PI-27252 [0,0,0,0,0,0|1,0,0]=1 8 B12R1.252 OC(=O)COCc1ccccc1 PI-33690 [0,0,0,0,0,0|1,0,0]=1 9 B12R1.252 [O-]C(=O)CCCc1ccccc1 PI-38535 [0,0,0,0,0,0|0,0,1]=1 10 B11R1.28 C1=CC=C(C=C1)CCCCBr PI-13248 [1,0,0,0,0,0|1,0,1]=3 11 B11R1.28 C1=CC=C(C=C1)CCCCO PI-12011 [1,0,0,0,0,0|0,0,1]=2 12 B11R1.28 C1=CC=C(C=C1)COCCCl PI-19195 [1,0,0,0,0,0|2,0,1]=4 13 B11R1.28 C1=CC=C(C=C1)NCCCO PI-46938 [1,0,0,0,0,0|1,0,1]=3 14 B11R1.28 C1=CC=C(C=C1)OCCCBr PI-32239 [1,0,0,0,0,0|2,0,1]=4 15 B11R1.28 C1=CC=NC(=C1)CNCCO PI-34035 [1,0,0,0,0,0|2,0,1]=4 16 B11R1.28 C1=CN=CC=C1CCCCCl PI-33973 [1,0,0,0,0,0|2,0,1]=4 17 B11R1.28 CCCCCC1=CC=CC=C1 PI-12353 [1,0,0,0,0,0|1,0,1]=3 18 B11R1.28 CCCCCC1=CC=CC=N1 PI-13331 [1,0,0,0,0,0|2,0,1]=4 19 B11R1.28 NCCOCc1ccccc1 PI-36880 [1,0,0,0,0,0|2,0,1]=4 20 B11R1.28 OCCOCc1ccccc1 PI-24526 [1,0,0,0,0,0|1,0,1]=3 21 B11R1.28 OCCSCc1ccccc1 PI-20759 [1,0,0,0,0,0|1,0,1]=3 22 B13R1.45 C1=CC=C(C=C1)C(=O)C=CC(=O)O PI-30741 [0,1,0,0,0,0|0,0,3]=4 23 B13R1.45 C1=CC=C(C=C1)C(=O)NCC(=O)O PI-48841 [0,1,0,0,0,0|1,0,1]=3 24 B13R1.45 CC(=O)OCC(=O)C1=CC=CC=C1 PI-26318 [0,1,0,0,0,0|2,0,1]=4 25 B13R1.45 CN(C)CCC(C1=CC=CC=C1)N PI-34629 [0,1,0,0,0,0|3,0,0]=4 26 B13R1.45 CN(C)CCC(C1=CC=CC=C1)O PI-45554 [0,1,0,0,0,0|3,0,0]=4 27 B13R1.45 O=C(O)CSC(C1=CC=CC=C1)=S PI-18986 [0,1,0,0,0,0|1,0,1]=3 28 B13R1.45 OC(=O)CCC(=O)c1ccccn1 PI-14681 [0,1,0,0,0,0|1,0,1]=3 29 B13R1.149 OC(=O)CCCc1cccc(c1)N PI-26975 [0,1,0,0,0,0|0,0,0]=1 30 B13R1.348 C1=CC=C(C=C1)OC(=O)CC(=O)O PI-18496 [0,1,0,0,0,0|1,0,1]=3 31 B13R1.348 CC(=CC1=CC=CC=C1)CC(=O)N PI-17442 [0,1,0,0,0,0|1,0,2]=4 32 B13R1.348 OC(=O)C[C@@H](N)Cc1ccccc1 PI-13008 [0,1,0,0,0,0|0,0,0]=1 33 B13R1.348 OC(=O)C[C@H](N)Cc1ccccc1 PI-13007 [0,1,0,0,0,0|0,0,0]=1 34 B13R1.351 C1=C(CCC(C(O)=O)N)C=CC=C1 PI-16082 [0,1,0,0,0,0|0,0,0]=1 35 B13R1.351 C1=CC=C(C=C1)CCC(=O)C(=O)O PI-32065 [0,1,0,0,0,0|0,0,1]=2 36 B13R1.351 C1=CC=C(C=C1)CCC(C(=O)O)N PI-14962 [0,1,0,0,0,0|0,0,0]=1 37 B13R1.351 C1=CC=C(C=C1)CCC(C(=O)O)N PI-18071 [0,1,0,0,0,0|0,0,0]=1 38 B13R1.351 C1=CC=C(C=C1)CCC(C(=O)O)O PI-20839 [0,1,0,0,0,0|0,0,0]=1 39 B13R1.351 C1=CC=C(C=C1)CCC(C(=O)O)O PI-26069 [0,1,0,0,0,0|0,0,0]=1 40 B13R1.351 C1=CC=C(C=C1)SCC(C(=O)O)N PI-14285 [0,1,0,0,0,0|1,0,0]=2 41 B13R1.351 NC(C(=O)O)CCc1ccccc1 PI-26025 [0,1,0,0,0,0|0,0,0]=1 42 B13R1.513 C1=CC(=CC=C1CCCC(=O)O)F PI-26771 [0,1,0,0,0,0|0,0,0]=1 43 B13R1.513 C1=CC(=CC=C1CCCC(=O)O)N PI-26159 [0,1,0,0,0,0|0,0,0]=1 44 B13R1.513 C1=CC(=CC=C1OCCC(=O)O)F PI-17000 [0,1,0,0,0,0|1,0,0]=2 45 B13R1.513 CC1=CC=C(C=C1)CCCC(=O)O PI-26662 [0,1,0,0,0,0|0,0,0]=1 46 B13R1.513 O=C(O)CCCC1=CC=C(Br)C=C1 PI-46620 [0,1,0,0,0,0|0,0,0]=1 47 B13R1.513 OC(=O)CCCc1ccc(cc1)I PI-26518 [0,1,0,0,0,0|0,0,0]=1 48 B13R1.718 C1=CC=C(C=C1)COCC(CO)O PI-33777 [0,1,0,0,0,0|1,0,2]=4 49 B13R1.718 C=CC(=O)OCCC1=CC=CC=C1 PI-49342 [0,1,0,0,0,0|2,0,0]=3 50 B13R1.718 COC(=O)CCNC1=CC=CC=C1 PI-35472 [0,1,0,0,0,0|1,0,0]=2 51 B13R1.718 COC(=O)CNCC1=CC=CC=C1 PI-36062 [0,1,0,0,0,0|1,0,0]=2 52 B13R1.718 COC(=O)CNCC1=CC=CC=C1 PI-48770 [0,1,0,0,0,0|1,0,0]=2 53 B13R1.718 COC(=O)COCC1=CC=CC=C1 PI-50530 [0,1,0,0,0,0|1,0,0]=2 54 B13R1.3523 C1=CC=C(C=C1)CCCS(=O)(=O)Cl PI-30805 [0,1,0,0,0,0|1,0,1]=3 55 B13R1.3523 C1=CC=C(C=C1)CCC[Si](Cl)(Cl)Cl PI-50113 [0,1,0,0,0,0|2,1,0]=4 56 B13R1.3523 CC(O)(C)COCC1=CC=CC=C1 PI-46611 [0,1,0,0,0,0|2,0,1]=4 57 B13R2.10 C1C(NC(=O)O1)C2=CC=CC=C2 PI-10343 [0,0,0,1,0,0|2,0,0]=3 58 B13R2.10 C1C(NC(=S)O1)C2=CC=CC=C2 PI-10344 [0,0,0,1,0,0|2,1,0]=4 59 B13R2.10 C1C(NC(=S)S1)C2=CC=CC=C2 PI-16639 [0,0,0,1,0,0|2,1,0]=4 60 B13R2.10 C1CN(N=C1N)C2=CC=CC=C2 PI-30482 [0,0,0,1,0,0|3,0,0]=4 61 B13R2.10 O=C1CCC(O1)c2ccccc2 PI-18042 [0,0,0,1,0,0|0,0,0]=1 62 B13R2.10 O=C1OC[C@H](N1)c2ccccc2 PI-11224 [0,0,0,1,0,0|2,0,0]=3 63 B13R2.10 S=C1OC[C@H](N1)c2ccccc2 PI-16645 [0,0,0,1,0,0|2,1,0]=4 64 B13R2.10 S=C1SC[C@H](N1)c2ccccc2 PI-16640 [0,0,0,1,0,0|2,1,0]=4 65 B13R2.31 C1C(CN1CC2=CC=CC=C2)O PI-33860 [0,0,0,1,0,0|2,0,1]=4 66 B13R2.31 O=C1CC(OC2=CC=CC=C2)C1 PI-46663 [0,0,0,1,0,0|2,0,0]=3 67 B13R2.72 C1=CC=C2C(=C1)C(=CS2)C(=O)O PI-14248 [0,0,0,1,0,0|1,0,2]=4 68 B13R2.72 C1C(C2=CC=CC=C2N1)C(=O)O PI-10081 [0,0,0,1,0,0|1,0,0]=2 69 B13R2.72 CC(=O)N1CCc2c1cccc2 PI-11076 [0,0,0,1,0,0|2,0,0]=3 70 B13R2.72 OC(=O)c1c[nH]c2c1cccc2 PI-22764 [0,0,0,1,0,0|1,0,2]=4 71 B13R2.72 OC(=O)c1n[nH]c2c1cccc2 PI-10443 [0,0,0,1,0,0|2,0,1]=4 72 B13R2.163 O=C1CCCc2c(N1)cccc2 PI-22730 [0,0,0,1,0,0|1,0,0]=2 73 B13R2.423 C1C(C1C(=O)Cl)C2=CC=CC=C2 PI-17992 [0,0,0,1,0,0|1,0,0]=2 74 B13R2.423 OC(=O)[C@@H]1C[C@H]1c2ccccc2 PI-17993 [0,0,0,1,0,0|0,0,0]=1 75 B13R2.2382 C1C(O1)COCC2=CC=CC=C2 PI-10361 [0,0,0,1,0,0|2,0,1]=4 76 B13R2.2382 O(Cc1ccccc1)CC2OC2 PI-35223 [0,0,0,1,0,0|2,0,1]=4 77 B13R2.2382 c1ccc(COC[C@H]2OC2)cc1 PI-16665 [0,0,0,1,0,0|2,0,1]=4 78 B11R1.91 C1=CC=C(C=C1)C=CC(=O)[O-] PI-12955 [0,0,0,0,1,0|0,0,3]=4 79 B11R1.91 C1=CC=C(C=C1)CCC(=O)Cl PI-11944 [0,0,0,0,1,0|1,0,0]=2 80 B11R1.91 C1=CC=C(C=C1)NCC(=O)O PI-14870 [0,0,0,0,1,0|1,0,0]=2 81 B11R1.91 C1=CC=C(C=C1)OCC(=O)O PI-32615 [0,0,0,0,1,0|1,0,0]=2 82 B11R1.91 C1=CC=C(C=C1)OCC(=O)[O-] PI-50538 [0,0,0,0,1,0|1,0,1]=3 83 B11R1.91 C1=CN=C(N=C1)SCC(=O)O PI-21347 [0,0,0,0,1,0|3,0,0]=4 84 B11R1.91 C1=CN=CC=C1SCC(=O)Cl PI-45977 [0,0,0,0,1,0|3,0,0]=4 85 B11R1.91 CC(=O)NNc1ccccc1 PI-32317 [0,0,0,0,1,0|3,0,0]=4 86 B11R1.91 CC(CCC1=CC=CC=C1)N PI-33450 [0,0,0,0,1,0|2,0,1]=4 87 B11R1.91 C[C@@H](CCC1=CC=CC=C1)O PI-49833 [0,0,0,0,1,0|1,0,1]=3 88 B11R1.91 C[C@H](CCC1=CC=CC=C1)O PI-49832 [0,0,0,0,1,0|1,0,1]=3 89 B11R1.91 NC(=O)\C=C\c1ccccc1 PI-30792 [0,0,0,0,1,0|1,0,2]=4 90 B11R1.91 NC(=S)NCc1ccccc1 PI-20347 [0,0,0,0,1,0|2,1,0]=4 91 B11R1.91 OB(O)CCc1ccccc1 PI-25460 [0,0,0,0,1,0|1,0,1]=3 92 B11R1.91 OC(=O)C#Cc1ccccc1 PI-28707 [0,0,0,0,1,0|0,0,2]=3 93 B11R1.91 OC(=O)\C=C\c1ccccn1 PI-28790 [0,0,0,0,1,0|1,0,2]=4 94 B11R1.91 OC(=O)\C=C\c1cccnc1 PI-28055 [0,0,0,0,1,0|1,0,2]=4 95 B11R1.91 OC(=O)\C=C\c1ccncc1 PI-31341 [0,0,0,0,1,0|1,0,2]=4 96 B11R1.91 [O-]C(=O)CNc1ccccc1 PI-17946 [0,0,0,0,1,0|1,0,1]=3 97 B11R1.91 [O-][N+](=O)CCc1ccccc1 PI-35182 [0,0,0,0,1,0|1,0,1]=3 98 B11R1.172 C1=NN(C=N1)CCCC(=O)O PI-26176 [0,0,0,0,1,0|3,0,0]=4 99 B13R1.337 C1=CC=C(C=C1)CCCCC(=O)O PI-44029 [0,0,0,0,0,1|0,0,0]=1 100 B13R1.337 C1=CC=C(C=C1)CCCC[P+](=O)O PI-12441 [0,0,0,0,0,1|1,0,0]=2 101 B13R1.337 C1=CC=C(C=C1)CCCNC(=S)N PI-19984 [0,0,0,0,0,1|1,1,0]=3 102 B13R1.337 C1=CC=C(C=C1)CCCOC(=O)N PI-15744 [0,0,0,0,0,1|1,0,0]=2 103 B13R1.337 C1=CC=C(C=C1)OCCOC(=O)Cl PI-42238 [0,0,0,0,0,1|2,0,0]=3 104 B10R1.17 C1=CC(=CN=C1)CCCO PI-33814 [2,0,0,0,0,0|1,0,0]=3 105 B10R1.17 C1=CC=C(C=C1)C#CCO PI-48957 [2,0,0,0,0,0|0,0,2]=4 106 B10R1.17 C1=CC=C(C=C1)COCCl PI-28438 [2,0,0,0,0,0|2,0,0]=4 107 B10R1.17 C1=CC=C(C=C1)NNC=O PI-29787 [2,0,0,0,0,0|2,0,0]=4 108 B10R1.17 C1=CC=C(C=C1)OCCBr PI-31495 [2,0,0,0,0,0|2,0,0]=4 109 B10R1.17 C1=CC=C(C=C1)OCCCl PI-12172 [2,0,0,0,0,0|2,0,0]=4 110 B10R1.17 C1=CC=C(C=C1)OCCN PI-12173 [2,0,0,0,0,0|2,0,0]=4 111 B10R1.17 C=CCOc1ccccc1 PI-36466 [2,0,0,0,0,0|1,0,1]=4 112 B10R1.17 CCCCC1=CC=CC=N1 PI-13327 [2,0,0,0,0,0|1,0,1]=4 113 B10R1.17 CCCC[N+]1=CC=CC=C1 PI-13343 [2,0,0,0,0,0|1,0,1]=4 114 B10R1.17 CCCC[N+]1=CC=CC=C1 PI-13349 [2,0,0,0,0,0|1,0,1]=4 115 B10R1.17 CCCC[N+]1=CC=CC=C1 PI-45700 [2,0,0,0,0,0|1,0,1]=4 116 B10R1.17 CCCC[N+]1=CC=CC=C1 PI-45703 [2,0,0,0,0,0|1,0,1]=4 117 B10R1.17 CCCSC1=CC=CC=C1 PI-19961 [2,0,0,0,0,0|1,0,1]=4 118 B10R1.17 ClCCCc1ccccc1 PI-33374 [2,0,0,0,0,0|1,0,0]=3 119 B10R1.17 ClCSCc1ccccc1 PI-19537 [2,0,0,0,0,0|2,0,0]=4 120 B10R1.17 NCCCc1ccccc1 PI-11351 [2,0,0,0,0,0|1,0,0]=3 121 B10R1.17 O=CC#Cc1ccccc1 PI-33868 [2,0,0,0,0,0|0,0,2]=4 122 B10R1.17 OCCCc1ccccn1 PI-33813 [2,0,0,0,0,0|1,0,0]=3 123 B10R1.17 OCCCc1ccncc1 PI-31736 [2,0,0,0,0,0|1,0,0]=3 124 B12R1.1 CCCCCC1=CC=C(C=C1)Br PI-16233 [1,1,0,0,0,0|1,0,1]=4 125 B12R1.1 CCCCCc1ccc(O)cc1 PI-16210 [1,1,0,0,0,0|1,0,1]=4 126 B12R1.1 OCCNCc1ccc(cc1)F PI-10001 [1,1,0,0,0,0|1,0,1]=4 127 B12R1.8 C1=CC=C(C=C1)C#CCCCO PI-30372 [1,1,0,0,0,0|0,0,2]=4 128 B12R1.8 C1=CC=C(C=C1)CCCCCBr PI-14508 [1,1,0,0,0,0|1,0,1]=4 129 B12R1.8 C1=CC=C(C=C1)COCCCBr PI-19703 [1,1,0,0,0,0|1,0,1]=4 130 B12R1.8 C1=CC=C(C=C1)COCCCO PI-32367 [1,1,0,0,0,0|0,0,1]=3 131 B12R1.8 CCCCNCC1=CC=CC=C1 PI-28306 [1,1,0,0,0,0|1,0,1]=4 132 B12R1.8 O=CCCOCc1ccccc1 PI-39298 [1,1,0,0,0,0|0,0,0]=2 133 B12R1.8 OCCCNCc1ccccc1 PI-28560 [1,1,0,0,0,0|0,0,1]=3 134 B12R1.27 C1=CC=C(C=C1)OCC(CO)O PI-33776 [1,1,0,0,0,0|1,0,1]=4 135 B12R1.27 C[C@@H](NCC1=CC=CC=C1)CO PI-36948 [1,1,0,0,0,0|1,0,1]=4 136 B12R1.30 CC(C1=CC=CC=C1)NCC=C PI-29529 [1,1,0,0,0,0|2,0,0]=4 137 B12R1.30 CNCCC(C1=CC=CC=C1)Cl PI-22762 [1,1,0,0,0,0|2,0,0]=4 138 B12R1.30 CNCCC(c1ccccc1)O PI-31193 [1,1,0,0,0,0|2,0,0]=4 139 B12R1.32 COCC(CC1=CC=CC=C1)N PI-19806 [1,1,0,0,0,0|2,0,0]=4 140 B12R1.21 C1=CC(=CC=C1C=CC(=O)O)F PI-31203 [0,1,0,0,1,0|0,0,2]=4 141 B12R1.21 C1=CC(=CC=C1C=CC(=O)O)O PI-11519 [0,1,0,0,1,0|0,0,2]=4 142 B12R1.21 C1=CC(=CC=C1CCC(=O)O)Br PI-22539 [0,1,0,0,1,0|0,0,0]=2 143 B12R1.21 C1=CC(=CC=C1CCC(=O)O)F PI-16999 [0,1,0,0,1,0|0,0,0]=2 144 B12R1.21 C1=CC(=CC=C1N)SCC(=O)O PI-17023 [0,1,0,0,1,0|1,0,0]=3 145 B12R1.21 C1=CC(=CC=C1NCC(=O)O)O PI-17923 [0,1,0,0,1,0|1,0,0]=3 146 B12R1.21 C1=CC(=CC=C1OCC(=O)Cl)Cl PI-48840 [0,1,0,0,1,0|2,0,0]=4 147 B12R1.21 C1=CC(=CC=C1OCC(=O)O)Br PI-11970 [0,1,0,0,1,0|1,0,0]=3 148 B12R1.21 C1=CC(=CC=C1OCC(=O)O)Cl PI-32616 [0,1,0,0,1,0|1,0,0]=3 149 B12R1.21 C1=CC(=CC=C1OCC(=O)O)F PI-10469 [0,1,0,0,1,0|1,0,0]=3 150 B12R1.21 C1=CC(=CC=C1OCC(=O)O)I PI-12100 [0,1,0,0,1,0|1,0,0]=3 151 B12R1.21 C1=CC(=CC=C1OCC(=O)[O-])Cl PI-48839 [0,1,0,0,1,0|1,0,1]=4 152 B12R1.21 CC(=O)CSC1=CC=C(C=C1)Cl PI-30390 [0,1,0,0,1,0|2,0,0]=4 153 B12R1.21 CC(CCC1=CC=C(O)C=C1)=O PI-37298 [0,1,0,0,1,0|1,0,0]=3 154 B12R1.21 CC1=CC=C(C=C1)C=CC(=O)O PI-11523 [0,1,0,0,1,0|0,0,2]=4 155 B12R1.21 C[C@H](CCc1ccc(cc1)O)O PI-38464 [0,1,0,0,1,0|1,0,1]=4 156 B12R1.21 ClC(=O)COc1ccc(F)cc1 PI-23819 [0,1,0,0,1,0|2,0,0]=4 157 B12R1.21 OC(=O)CCc1ccc(O)cc1 PI-11883 [0,1,0,0,1,0|0,0,0]=2 158 B12R1.21 OC(=O)CCc1ccc(cc1)C PI-12005 [0,1,0,0,1,0|0,0,0]=2 159 B12R1.21 OC(=O)CCc1ccc(cc1)Cl PI-11982 [0,1,0,0,1,0|0,0,0]=2 160 B12R1.21 OC(=O)CNc1ccc(cc1)F PI-38811 [0,1,0,0,1,0|1,0,0]=3 161 B12R1.21 OC(=O)COc1ccc(C)cc1 PI-30986 [0,1,0,0,1,0|1,0,0]=3 162 B12R1.21 OC(=O)\C=C\c1ccc(N)cc1 PI-28305 [0,1,0,0,1,0|0,0,2]=4 163 B12R1.21 OC(=O)\C=C\c1ccc(cc1)Cl PI-11979 [0,1,0,0,1,0|0,0,2]=4 164 B12R1.21 OC(=O)\C=C\c1ccc(cc1)O PI-20417 [0,1,0,0,1,0|0,0,2]=4 165 B12R1.43 C1=CC(=CN=C1)CC(C(=O)O)N PI-14958 [0,1,0,0,1,0|1,0,0]=3 166 B12R1.43 C1=CC=C(C=C1)C=C(C(=O)O)F PI-25464 [0,1,0,0,1,0|0,0,2]=4 167 B12R1.43 C1=CC=C(C=C1)CC(C(=O)N)N PI-41047 [0,1,0,0,1,0|1,0,0]=3 168 B12R1.43 C1=CC=C(C=C1)CC(C(=O)N)N PI-42203 [0,1,0,0,1,0|1,0,0]=3 169 B12R1.43 C1=CC=C(C=C1)CC(C(=O)O)O PI-10517 [0,1,0,0,1,0|0,0,0]=2 170 B12R1.43 C1=CC=C(C=C1)CC(C(=O)O)O PI-46947 [0,1,0,0,1,0|0,0,0]=2 171 B12R1.43 C1=CC=NC(=C1)CC(C(=O)O)N PI-14954 [0,1,0,0,1,0|1,0,0]=3 172 B12R1.43 C=C(C(=O)O)Cc1ccccc1 PI-12179 [0,1,0,0,1,0|0,0,1]=3 173 B12R1.43 CC(=CC1=CC=CC=C1)C(=O)O PI-25085 [0,1,0,0,1,0|0,0,2]=4 174 B12R1.43 CC(Oc1ccccc1)C(=O)O PI-32598 [0,1,0,0,1,0|1,0,0]=3 175 B12R1.43 N[C@@H](C(=O)O)Cc1ccccc1 PI-31261 [0,1,0,0,1,0|0,0,0]=2 176 B12R1.43 N[C@@H](C(=O)O)Cc1ccncc1 PI-25509 [0,1,0,0,1,0|1,0,0]=3 177 B12R1.43 N[C@@H](Cc1ccncc1)C(=O)O PI-25508 [0,1,0,0,1,0|1,0,0]=3 178 B12R1.43 O=C(C(=O)O)Cc1ccccc1 PI-12929 [0,1,0,0,1,0|0,0,1]=3 179 B12R1.43 OC(=O)[C@@H](Cc1ccccn1)N PI-14955 [0,1,0,0,1,0|1,0,0]=3 180 B12R1.43 OC(=O)[C@@H](Cc1cccnc1)N PI-14959 [0,1,0,0,1,0|1,0,0]=3 181 B12R1.43 O[C@@H](C(=O)O)Cc1ccccc1 PI-28788 [0,1,0,0,1,0|0,0,0]=2 182 B12R1.107 C1=CC(=CN=C1)C(CC(=O)O)N PI-45558 [0,1,0,0,1,0|1,0,0]=3 183 B12R1.107 C1=CC=C(C=C1)C(CC(=O)O)N PI-18757 [0,1,0,0,1,0|0,0,0]=2 184 B12R1.107 C1=CC=C(C=C1)C(CC(=O)O)N PI-32818 [0,1,0,0,1,0|0,0,0]=2 185 B12R1.107 CC(C1=CC=CC=C1)NC(=O)C PI-26590 [0,1,0,0,1,0|2,0,0]=4 186 B12R1.107 CC(N[C@H](C1=CC=CC=C1)C)=O PI-26251 [0,1,0,0,1,0|2,0,0]=4 187 B12R1.107 CC(c1ccccc1)CC(=O)O PI-25588 [0,1,0,0,1,0|0,0,0]=2 188 B12R1.107 N[C@H](c1ccccc1)CC(=O)O PI-18530 [0,1,0,0,1,0|0,0,0]=2 189 B12R1.107 OC(=O)C[C@@H](N)c1ccccc1 PI-18173 [0,1,0,0,1,0|0,0,0]=2 190 B12R1.107 OC(=O)C[C@@H](N)c1ccccc1 PI-18923 [0,1,0,0,1,0|0,0,0]=2 191 B12R1.107 OC(=O)C[C@@H](N)c1ccccc1 PI-18924 [0,1,0,0,1,0|0,0,0]=2 192 B12R1.125 C1=CC=C(C(=C1)C=CC(=O)O)Cl PI-23702 [0,1,0,0,1,0|0,0,2]=4 193 B12R1.125 C1=CC=C(C(=C1)C=CC(=O)O)F PI-31196 [0,1,0,0,1,0|0,0,2]=4 194 B12R1.125 C1=CC=C(C(=C1)CCC(=O)O)Cl PI-16404 [0,1,0,0,1,0|0,0,0]=2 195 B12R1.125 C1=CC=C(C(=C1)CCC(=O)O)F PI-16997 [0,1,0,0,1,0|0,0,0]=2 196 B12R1.125 C1=CC=C(C(=C1)CCC(=O)O)O PI-20847 [0,1,0,0,1,0|0,0,0]=2 197 B12R1.125 C1=CC=C(C(=C1)OCC(=O)O)Cl PI-32617 [0,1,0,0,1,0|1,0,0]=3 198 B12R1.125 CC1=CC=CC=C1CCC(=O)O PI-24240 [0,1,0,0,1,0|0,0,0]=2 199 B12R1.125 CC1=CC=CC=C1OCC(=O)O PI-30248 [0,1,0,0,1,0|1,0,0]=3 200 B12R1.125 O=C(O)\C=C\C1=CC=CC=C1O PI-11520 [0,1,0,0,1,0|0,0,2]=4 201 B12R1.125 OC(=O)CCc1ccccc1Br PI-22537 [0,1,0,0,1,0|0,0,0]=2 202 B12R1.125 OC(=O)\C=C\c1ccccc1C PI-11522 [0,1,0,0,1,0|0,0,2]=4 203 B12R1.226 C1=CC(=CC(=C1)Cl)C=CC(=O)O PI-11920 [0,1,0,0,1,0|0,0,2]=4 204 B12R1.226 C1=CC(=CC(=C1)Cl)OCC(=O)O PI-50533 [0,1,0,0,1,0|1,0,0]=3 205 B12R1.226 C1=CC(=CC(=C1)F)C=CC(=O)O PI-31202 [0,1,0,0,1,0|0,0,2]=4 206 B12R1.226 C1=CC(=CC(=C1)O)C=CC(=O)O PI-11521 [0,1,0,0,1,0|0,0,2]=4 207 B12R1.226 C1=CC(=CC(=C1)O)CCC(=O)O PI-20848 [0,1,0,0,1,0|0,0,0]=2 208 B12R1.226 CC1=CC(=CC=C1)C=CC(=O)O PI-30448 [0,1,0,0,1,0|0,0,2]=4 209 B12R1.226 CC1=CC(=CC=C1)CCC(=O)O PI-24369 [0,1,0,0,1,0|0,0,0]=2 210 B12R1.226 CC1=CC(=CC=C1)OCC(=O)O PI-50532 [0,1,0,0,1,0|1,0,0]=3 211 B12R1.226 OC(=O)CCc1cccc(c1)Br PI-22538 [0,1,0,0,1,0|0,0,0]=2 212 B12R1.226 OC(=O)CCc1cccc(c1)F PI-16998 [0,1,0,0,1,0|0,0,0]=2 213 B12R1.226 OC(=O)\C=C\c1cccc(c1)Br PI-20686 [0,1,0,0,1,0|0,0,2]=4 214 B12R1.891 C1=CN=CC=C1CCS(=O)(=O)O PI-32898 [0,1,0,0,1,0|2,0,0]=4 215 B12R1.260 C1=COC(=C1)CC(CC(=O)O)N PI-26497 [0,1,0,0,1,0|1,0,0]=3 216 B14R1.420 OC(=O)CCCC(=O)c1ccccc1 PI-10931 [0,1,0,0,0,1|0,0,0]=2 217 B14R1.423 C1=CC(=CN=C1)NC(=O)CCC(=O)O PI-33857 [0,1,0,0,0,1|1,0,1]=4 218 B14R1.677 CC1=CC=C(C=C1)OCCOC(=O)C PI-19836 [0,1,0,0,0,1|2,0,0]=4 219 B14R1.716 COC(=O)CCNCC1=CC=CC=C1 PI-43375 [0,1,0,0,0,1|0,0,0]=2 220 B14R1.818 C1=CC=C(C=C1)CCC(CC(=O)O)N PI-30154 [0,1,0,0,0,1|0,0,0]=2 221 B14R1.818 C1=CC=C(C=C1)CCC(CC(=O)O)N PI-30979 [0,1,0,0,0,1|0,0,0]=2 222 B14R1.818 C1=CC=C(C=C1)CCC(CC(=O)O)N PI-43664 [0,1,0,0,0,1|0,0,0]=2 223 B14R1.818 CC(=O)CC(=O)OCc1ccccc1 PI-32071 [0,1,0,0,0,1|1,0,1]=4 224 B14R1.818 O=C(CC(O)=O)OCC1=CC=CC=C1 PI-18524 [0,1,0,0,0,1|0,0,1]=3 225 B14R1.6449 C1=CC=C(C=C1)C=CCC(C(=O)O)N PI-43705 [0,1,0,0,0,1|0,0,1]=3 226 B14R1.6449 C1=CC=C(C=C1)C=CCC(C(=O)O)N PI-43708 [0,1,0,0,0,1|0,0,1]=3 227 B14R1.6449 C1=CC=C(C=C1)CCCC(C(=O)O)N PI-43638 [0,1,0,0,0,1|0,0,0]=2 228 B14R1.6449 C1=CC=C(C=C1)CCCC(C(=O)O)N PI-43831 [0,1,0,0,0,1|0,0,0]=2 229 B14R1.6449 C1=CC=C(C=C1)CNCC(C(=O)O)N PI-14914 [0,1,0,0,0,1|0,0,0]=2 230 B14R1.6449 C1=CC=C(C=C1)COCC(C(=O)O)N PI-44981 [0,1,0,0,0,1|0,0,0]=2 231 B14R1.6449 C1=CC=C(C=C1)CSCC(C(=O)O)N PI-14939 [0,1,0,0,0,1|0,0,0]=2 232 B14R1.6449 NC(C(=O)O)COCc1ccccc1 PI-39180 [0,1,0,0,0,1|0,0,0]=2 233 B14R1.149 OC(=O)CCC(=O)c1cccc(C)c1 PI-24814 [0,2,0,0,0,0|0,0,1]=3 234 B14R1.160 OC(=O)CCC(=O)c1ccccc1C PI-24813 [0,2,0,0,0,0|0,0,1]=3 235 B14R1.163 COC(=O)CCC(=O)C1=CC=CC=C1 PI-29398 [0,2,0,0,0,0|0,0,1]=3 236 B14R1.415 CC(C(=O)O)NC(=O)C1=CC=CC=C1 PI-33294 [0,2,0,0,0,0|1,0,1]=4 237 B14R1.415 CC(CC(=O)C1=CC=CC=C1)C(=O)O PI-26219 [0,2,0,0,0,0|0,0,1]=3 238 B14R1.678 C1=CC(=CC=C1C(=O)CCC(=O)O)F PI-28445 [0,2,0,0,0,0|0,0,1]=3 239 B14R1.678 CC1=CC=C(C=C1)C(=O)CCC(=O)O PI-14689 [0,2,0,0,0,0|0,0,1]=3 240 B14R1.678 O=C(c1ccc(cc1)N)NCC(=O)O PI-24522 [0,2,0,0,0,0|1,0,1]=4 241 B14R1.813 C1=CC=C(C=C1)P(=O)(CCC(=O)O)O PI-44902 [0,2,0,0,0,0|1,0,0]=3 242 B14R1.813 C1=CC=C(C=C1)P(=O)(CCC(=O)O)O PI-44924 [0,2,0,0,0,0|1,0,0]=3 243 B14R1.813 C1=CC=C(C=C1)S(=O)(=O)CCC(=O)O PI-48141 [0,2,0,0,0,0|1,0,0]=3 244 B14R1.337 C1=CC=C(C(=C1)CC(CC(=O)O)N)Cl PI-26366 [0,2,0,0,0,0|0,0,0]=2 245 B14R1.337 C1=CC=C(C(=C1)CC(CC(=O)O)N)F PI-26344 [0,2,0,0,0,0|0,0,0]=2 246 B14R1.425 C1=CC=C(C=C1)CC(C(C(=O)O)O)N PI-26096 [0,2,0,0,0,0|0,0,0]=2 247 B14R1.425 N[C@@H]([C@@H](C(=O)O)O)Cc1ccccc1 PI-36921 [0,2,0,0,0,0|0,0,0]=2 248 B14R1.698 C1=CC(=CC=C1CC(CC(=O)O)N)Br PI-43741 [0,2,0,0,0,0|0,0,0]=2 249 B14R1.698 CC1=CC=C(C=C1)CC(CC(=O)O)N PI-26220 [0,2,0,0,0,0|0,0,0]=2 250 B14R1.698 OC(=O)C[C@@H](N)Cc1ccc(Cl)cc1 PI-26505 [0,2,0,0,0,0|0,0,0]=2 251 B14R1.743 COC(=O)CC(=O)CC1=CC=CC=C1 PI-14674 [0,2,0,0,0,0|0,0,1]=3 252 B14R1.679 O=C(O)[C@@H](N)CCC1=CC=C(O)C=C1 PI-37070 [0,2,0,0,0,0|0,0,0]=2 253 B14R1.756 CCC(=O)C(C)OCC1=CC=CC=C1 PI-42313 [0,2,0,0,0,0|2,0,0]=4 254 B14R1.756 CCC(=O)C(C)OCC1=CC=CC=C1 PI-43059 [0,2,0,0,0,0|2,0,0]=4 255 B14R1.4 COC1=CC=C(C=C1)CCCC(=O)O PI-31197 [0,2,0,0,0,0|0,0,0]=2 256 B14R1.13 COC(=O)CCCc1ccc(cc1)N PI-18321 [0,2,0,0,0,0|0,0,0]=2 257 B14R1.520 CCOC(=O)CCNC1=CC=CC=N1 PI-44371 [0,2,0,0,0,0|2,0,0]=4 258 B14R1.520 CCOC(=O)CNCC1=CC=CC=C1 PI-48792 [0,2,0,0,0,0|1,0,0]=3 259 B14R1.520 CCOC(=O)COCC1=CC=CC=C1 PI-50531 [0,2,0,0,0,0|1,0,0]=3 260 B12R1.255 C1=CSC(=C1)CCCCC(=O)O PI-29333 [0,0,1,1,0,0|1,0,1]=4 261 B12R2.1 C1CC(=NO)C2=CC=CC=C21 PI-16549 [1,0,0,1,0,0|1,0,1]=4 262 B12R2.2 C1CC(N=C1)C2=CN=CC=C2 PI-44326 [1,0,0,1,0,0|2,0,0]=4 263 B12R2.2 C1CNC(C1)c2ccccc2 PI-27036 [1,0,0,1,0,0|1,0,1]=4 264 B12R2.2 C1COC(O1)C2=CC=CC=C2 PI-34778 [1,0,0,1,0,0|1,0,1]=4 265 B12R2.1081 C1CC(C2=C(C1)C=CC=N2)O PI-42265 [1,0,0,1,0,0|1,0,1]=4 266 B12R2.1081 C1CC(C2=CC=CC=C2C1)N PI-25359 [1,0,0,1,0,0|1,0,1]=4 267 B12R2.1081 C1CC(C2=CC=CC=C2C1)O PI-18634 [1,0,0,1,0,0|0,0,1]=3 268 B12R2.1081 C1CC2=CC=CC=C2C(=O)C1 PI-32512 [1,0,0,1,0,0|0,0,0]=2 269 B12R2.1081 C1CNC(=O)C2=CC=CC=C21 PI-35016 [1,0,0,1,0,0|1,0,0]=3 270 B12R2.1081 C1CNC2=CC=CC=C2C1=O PI-44146 [1,0,0,1,0,0|1,0,0]=3 271 B12R2.1081 C1CSC2=CC=CC=C2C1=O PI-44168 [1,0,0,1,0,0|1,0,0]=3 272 B12R2.1081 CN1CCCc2c1cccc2 PI-37581 [1,0,0,1,0,0|2,0,0]=4 273 B12R2.1081 N1=CC=CC2=C1C(CCC2)=O PI-42243 [1,0,0,1,0,0|1,0,0]=3 274 B12R2.1081 O=C1CCCc2ncccc12 PI-36251 [1,0,0,1,0,0|1,0,0]=3 275 B12R2.1081 O=C1CCOc2c1cccc2 PI-10312 [1,0,0,1,0,0|1,0,0]=3 276 B12R2.1081 O[C@@H]1CCCc2ccccc12 PI-18372 [1,0,0,1,0,0|0,0,1]=3 277 B12R2.1081 O[C@H]1CCCc2ccccc12 PI-18655 [1,0,0,1,0,0|0,0,1]=3 278 B12R2.2057 C1C(O1)COC2=CC=CC=C2 PI-32351 [1,0,0,1,0,0|1,0,1]=4 279 B12R2.2057 C1C(O1)COC2=CC=CC=C2 PI-32352 [1,0,0,1,0,0|1,0,1]=4 280 B12R2.24 C1C(=O)NC2=CC=CC=C2N1 PI-50558 [0,0,0,1,1,0|2,0,0]=4 281 B12R2.24 C1CC2=CC=CC=C2CC1O PI-18640 [0,0,0,1,1,0|1,0,1]=4 282 B12R2.24 O=C1CCc2c(C1)cccc2 PI-18642 [0,0,0,1,1,0|1,0,0]=3 283 B12R2.24 O=C1CCc2c(N1)cccc2 PI-29698 [0,0,0,1,1,0|1,0,0]=3 284 B12R2.24 O=C1CSc2c(N1)cccc2 PI-14812 [0,0,0,1,1,0|2,0,0]=4 285 B12R2.24 O=C1OCc2ccccc2C1 PI-10151 [0,0,0,1,1,0|2,0,0]=4 286 B12R2.3190 C1C(C2=CC=CC=C21)C(=O)O PI-40937 [0,0,0,1,1,0|0,0,0]=2 287 B14R2.2 C1=CC=C2C(=C1)C(=CO2)CC(=O)O PI-27821 [0,0,0,1,0,1|0,0,2]=4 288 B14R2.2 C1=CC=C2C(=C1)C(=NO2)CC(=O)O PI-31371 [0,0,0,1,0,1|1,0,1]=4 289 B14R2.2 C1=CC=C2C(=C1)N=NN2CC(=O)O PI-14825 [0,0,0,1,0,1|2,0,0]=4 290 B14R2.2 O=C(O)CN1C2=CC=CC=C2N=C1 PI-37238 [0,0,0,1,0,1|1,0,1]=4 291 B14R2.2 OC(=O)Cc1c[nH]c2ccccc12 PI-16181 [0,0,0,1,0,1|0,0,2]=4 292 B14R2.2 OC(=O)Cc1csc2c1cccc2 PI-26067 [0,0,0,1,0,1|0,0,2]=4 293 B14R2.19 C1C(NC(=S)O1)CC2=CC=CC=C2 PI-16646 [0,0,0,1,0,1|1,1,0]=4 294 B14R2.19 C1C(NC(=S)O1)CC2=CC=CC=C2 PI-16647 [0,0,0,1,0,1|1,1,0]=4 295 B14R2.19 C1C(NC(=S)S1)CC2=CC=CC=C2 PI-16641 [0,0,0,1,0,1|1,1,0]=4 296 B14R2.19 C1CN(CC1O)CC2=CC=CC=C2 PI-31010 [0,0,0,1,0,1|1,0,1]=4 297 B14R2.19 C1CN(CC1O)CC2=CC=CC=C2 PI-42732 [0,0,0,1,0,1|1,0,1]=4 298 B14R2.19 O=C1CCN(C1)Cc2ccccc2 PI-42677 [0,0,0,1,0,1|1,0,0]=3 299 B14R2.19 O=C1OC[C@H](CC2=CC=CC=C2)N1 PI-16270 [0,0,0,1,0,1|1,0,0]=3 300 B14R2.19 O=C1OC[C@H](N1)Cc2ccccc2 PI-10266 [0,0,0,1,0,1|1,0,0]=3 301 B14R2.19 O[C@H]1CCN(C1)Cc2ccccc2 PI-31008 [0,0,0,1,0,1|1,0,1]=4 302 B14R2.19 S=C1SC[C@@H](CC2=CC=CC=C2)N1 PI-16642 [0,0,0,1,0,1|1,1,0]=4 303 B14R2.21 OC1CCCN(C1)c2ccccc2 PI-35876 [0,0,0,1,0,1|1,0,1]=4 304 B14R2.436 O=C1CC(OCc2ccccc2)C1 PI-36865 [0,0,0,1,0,1|1,0,0]=3 305 B14R2.31359 C1CC(C2=CC=CC=C2C1)C(=O)O PI-21899 [0,0,0,1,0,1|0,0,0]=2 306 B14R2.31359 C1CC(C2=CC=CC=C2C1)C(=O)O PI-32822 [0,0,0,1,0,1|0,0,0]=2 307 B14R2.31359 OC(=O)C1CCCc2ccccc12 PI-13093 [0,0,0,1,0,1|0,0,0]=2 308 B14R2.31359 OC(=O)[C@@H]1NCCc2c1cccc2 PI-17033 [0,0,0,1,0,1|0,0,0]=2 309 B14R2.31359 OC(=O)[C@H]1NCCc2c1cccc2 PI-17036 [0,0,0,1,0,1|0,0,0]=2 310 B14R2.68 C1C(NCC(=O)O1)C2=CC=CC=C2 PI-10531 [0,1,0,1,0,0|1,0,0]=3 311 B14R2.68 C1C(NCC(=O)O1)C2=CC=CC=C2 PI-10532 [0,1,0,1,0,0|1,0,0]=3 312 B14R2.68 C1CC(=O)CCC1C2=CC=CC=C2 PI-49427 [0,1,0,1,0,0|1,0,0]=3 313 B14R2.68 C1CN(CCC1=O)C2=CC=CC=C2 PI-43185 [0,1,0,1,0,0|2,0,0]=4 314 B14R2.300 CC(=O)N1CCC2=C1C=CC(=C2)Br PI-26315 [0,1,0,1,0,0|2,0,0]=4 315 B14R2.300 CC(=O)N1CCC2=C1C=CC(=C2)N PI-14032 [0,1,0,1,0,0|2,0,0]=4 316 B14R2.768 O=C(O)CC=1NC2=C(C1)C=CC=C2 PI-46717 [0,1,0,1,0,0|0,0,2]=4 317 B14R2.781 C1C(CNC2=CC=CC=C21)C(=O)O PI-48160 [0,1,0,1,0,0|1,0,0]=3 318 B14R2.781 C1C(NCC2=CC=CC=C21)C(=O)N PI-33952 [0,1,0,1,0,0|2,0,0]=4 319 B14R2.781 C1C(NCC2=CC=CC=C21)C(=O)O PI-12632 [0,1,0,1,0,0|1,0,0]=3 320 B14R2.781 C1C(NCC2=CC=CC=C21)C(=O)O PI-15460 [0,1,0,1,0,0|1,0,0]=3 321 B14R2.781 C1C(NCC2=CC=CC=C21)C(=O)O PI-28026 [0,1,0,1,0,0|1,0,0]=3 322 B14R2.781 C1C(OC2=CC=CC=C2O1)C(=O)O PI-11235 [0,1,0,1,0,0|1,0,0]=3 323 B14R2.781 C1CC2=CC=CC=C2CC1C(=O)O PI-17080 [0,1,0,1,0,0|0,0,0]=2 324 B14R2.781 C1[C@@H](OC2=CC=CC=C2O1)C(=O)O PI-48260 [0,1,0,1,0,0|1,0,0]=3 325 B14R2.260 CC1C(=O)OC(=N1)C2=CC=CC=C2 PI-24662 [0,1,0,1,0,0|1,0,1]=4 326 B14R2.260 CC1CN(NC1=O)C2=CC=CC=C2 PI-14300 [0,1,0,1,0,0|2,0,0]=4 327 B14R2.741 C1CC2=CC=CC=C2NC(=O)C1Br PI-28873 [0,1,0,1,0,0|1,0,0]=3 328 B14R2.20 C1CC(=O)OC1C2=CC=C(C=C2)F PI-11378 [0,1,0,1,0,0|0,0,0]=2 329 B14R2.95 COC(=O)C1C2=CC=CC=C2CN1 PI-48423 [0,1,0,1,0,0|1,0,0]=3 330 B10R1.18 B(CC1=CC=CC=C1)(O)O PI-49945 [0,0,0,0,2,0|1,0,1]=4 331 B10R1.18 C1=CC(=CN=C1)CC(=O)O PI-13521 [0,0,0,0,2,0|1,0,0]=3 332 B10R1.18 C1=CC(=CN=C1)CC(=O)O PI-16758 [0,0,0,0,2,0|1,0,0]=3 333 B10R1.18 C1=CC=C(C=C1)OC(=O)N PI-10948 [0,0,0,0,2,0|2,0,0]=4 334 B10R1.18 C1=CC=NC(=C1)CC(=O)O PI-16725 [0,0,0,0,2,0|1,0,0]=3 335 B10R1.18 C1=CC=[N+](C=C1)CC(=O)N PI-15939 [0,0,0,0,2,0|2,0,0]=4 336 B10R1.18 CC(=O)CC1=CC=NC=C1 PI-24530 [0,0,0,0,2,0|2,0,0]=4 337 B10R1.18 CC(=O)C[N+]1=CC=CC=C1 PI-17935 [0,0,0,0,2,0|2,0,0]=4 338 B10R1.18 CC(=O)C[N+]1=CC=CC=C1 PI-30609 [0,0,0,0,2,0|2,0,0]=4 339 B10R1.18 CC(CC1=NC=CC=C1)=O PI-41787 [0,0,0,0,2,0|2,0,0]=4 340 B10R1.18 OC(=O)Cc1cccnc1 PI-28588 [0,0,0,0,2,0|1,0,0]=3 341 B10R1.18 OC(=O)Cc1ccncc1 PI-16726 [0,0,0,0,2,0|1,0,0]=3 342 B10R1.18 OC(=O)Cc1cncnc1 PI-32944 [0,0,0,0,2,0|2,0,0]=4 343 B10R1.66 C1=CSC(=N1)CCC(=O)O PI-24109 [0,0,0,0,2,0|2,0,0]=4 344 B10R1.66 OC(=O)CCc1cccs1 PI-24513 [0,0,0,0,2,0|1,0,0]=3 345 B14R1.422 OC(=O)CCCCCc1ccccc1 PI-39558 [0,0,0,0,0,2|0,0,0]=2